A method to predict blood-brain barrier permeability of drug-like compounds using molecular dynamics simulations.

ABSTRACT: The blood-brain barrier (BBB) is formed by specialized tight junctions between endothelial cells that line brain capillaries to create a highly selective barrier between the brain and the rest of the body. A major problem to overcome in drug design is the ability of the compound in question to cross the BBB. Neuroactive drugs are required to cross the BBB to function. Conversely, drugs that target other parts of the body ideally should not cross the BBB to avoid possible psychotropic side effects. Thus, the task of predicting the BBB permeability of new compounds is of great importance. Two gold-standard experimental measures of BBB permeability are logBB (the concentration of drug in the brain divided by concentration in the blood) and logPS (permeability surface-area product). Both metho

SUBMITTER: Carpenter TS 

PROVIDER: S-EPMC4129472 | biostudies-literature | 2014 Aug

REPOSITORIES: biostudies-literature